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pro vyhledávání: '"Greiner, Jonas"'
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many typical c
Externí odkaz:
http://arxiv.org/abs/2407.21576
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced through a manua
Externí odkaz:
http://arxiv.org/abs/2406.11343
Autor:
Greiner, Jonas, Gianni, Ivan, Nottoli, Tommaso, Lipparini, Filippo, Eriksen, Janus J., Gauss, Jürgen
Publikováno v:
J. Chem. Theory Comput. 20, 4663 (2024)
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within la
Externí odkaz:
http://arxiv.org/abs/2403.17836
Autor:
Greiner, Jonas, Eriksen, Janus J.
Publikováno v:
J. Phys. Chem. A 127, 3535 (2023)
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The vast potentia
Externí odkaz:
http://arxiv.org/abs/2302.13654
Rate constants for radiative and non-radiative transitions of the [Au(HN & xe001;COH)](3) complex and its dimer were calculated within the Herzberg-Teller approximation based on quantum mechanical principles. A high triplet quantum yield was estimate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1593::cfc5ab834395d19e3229f8f1cc58f2a2
http://hdl.handle.net/10138/329217
http://hdl.handle.net/10138/329217
Akademický článek
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Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 5/14/2020, Vol. 22 Issue 18, p10314-10321, 8p
Autor:
Greiner, Jonas, Sundholm, Dage
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); 2/21/2020, Vol. 22 Issue 7, p4277-4277, 1p
Autor:
Greiner J; Department Chemie, Johannes Gutenberg-Universität Mainz Duesbergweg 10-14, 55128 Mainz, Germany., Gauss J; Department Chemie, Johannes Gutenberg-Universität Mainz Duesbergweg 10-14, 55128 Mainz, Germany., Eriksen JJ; DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, 2800 Kgs. Lyngby, Denmark.
Publikováno v:
The journal of physical chemistry. A [J Phys Chem A] 2024 Aug 15; Vol. 128 (32), pp. 6806-6818. Date of Electronic Publication: 2024 Aug 05.
Autor:
Greiner J; Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany. jgreiner@students.uni-mainz.de., Valiev RR; Institute for Atmospheric and Earth System Research, Faculty of Science, FIN-00014 University of Helsinki, Finland. valievrashid@gmail.com and Tomsk State University, Lenin Avenue 36, Tomsk 634050, Russia., Sundholm D; Department of Chemistry, Faculty of Science, P.O. Box 55 (A.I. Virtanens plats 1), FIN-00014 University of Helsinki, Finland. Dage.Sundholm@helsinki.fi.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 May 13; Vol. 22 (18), pp. 10314-10321.